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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/momb/
H A Din.system13 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5
41 pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2
42 pair_coeff 1 2 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HRA2 HGA1
43 pair_coeff 1 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HGA2
44 pair_coeff 1 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HRA2 HGA3
45 pair_coeff 1 5 lj/charmm/coul/long 0.001150 3.153782 0.001150 3.153782 #HRA2 CG2R53
46 pair_coeff 1 6 lj/charmm/coul/long 0.001454 2.975602 0.000808 2.886512 #HRA2 CG311
47 pair_coeff 1 7 lj/charmm/coul/long 0.001922 2.984511 0.000808 2.886512 #HRA2 CG321
48 pair_coeff 1 8 lj/charmm/coul/long 0.002267 3.020147 0.000808 2.886512 #HRA2 CG331
49 pair_coeff 1 9 lj/charmm/coul/long 0.001988 2.993420 0.000808 2.886512 #HRA2 CG3C52
[all …]
H A Dlog.17Mar2017.system.g++.115 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5
67 pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2
68 pair_coeff 1 2 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HRA2 HGA1
69 pair_coeff 1 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HGA2
70 pair_coeff 1 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HRA2 HGA3
78 pair_coeff 1 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HCA2
79 pair_coeff 1 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HRA2 HCP1
82 pair_coeff 2 2 lj/charmm/coul/long 0.001950 2.387609 0.001950 2.387609 #HGA1 HGA1
83 pair_coeff 2 3 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HGA2
84 pair_coeff 2 4 lj/charmm/coul/long 0.001424 2.387609 0.001424 2.387609 #HGA1 HGA3
[all …]
H A Dlog.17Mar2017.system.g++.415 pair_style hybrid/overlay eam/fs lj/charmm/coul/long 10.0 12.0 momb 12.0 0.75 20.0 morse 5.5
67 pair_coeff 1 1 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HRA2
68 pair_coeff 1 2 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HRA2 HGA1
69 pair_coeff 1 3 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HGA2
70 pair_coeff 1 4 lj/charmm/coul/long 0.001257 2.387609 0.001257 2.387609 #HRA2 HGA3
78 pair_coeff 1 12 lj/charmm/coul/long 0.001520 2.387609 0.001520 2.387609 #HRA2 HCA2
79 pair_coeff 1 13 lj/charmm/coul/long 0.001739 1.393811 0.001739 1.393811 #HRA2 HCP1
82 pair_coeff 2 2 lj/charmm/coul/long 0.001950 2.387609 0.001950 2.387609 #HGA1 HGA1
83 pair_coeff 2 3 lj/charmm/coul/long 0.001722 2.387609 0.001722 2.387609 #HGA1 HGA2
84 pair_coeff 2 4 lj/charmm/coul/long 0.001424 2.387609 0.001424 2.387609 #HGA1 HGA3
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CC-CO/fep10/
H A Din.fep10.lmp10 special_bonds lj/coul 0.0 0.0 0.5
16 pair_style hybrid lj/cut/coul/long 10.0 10.0 &
17 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
90 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
91 pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
92 pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
93 pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda &
112 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
113 pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
114 pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
[all …]
H A Dlog.fep1013 special_bonds lj/coul 0.0 0.0 0.5
35 special bond factors coul: 0 0 0.5
45 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
131 (1) pair lj/cut/coul/long, perpetual, skip from (3)
136 (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
426 lj/cut/coul/long/soft lambda 2-3 7-8
427 lj/cut/coul/long/soft lambda 3-3 4-4
428 lj/cut/coul/long/soft lambda 4-4 6-6
429 lj/cut/coul/long/soft lambda 5-6 7-8
443 (1) pair lj/cut/coul/long, perpetual, skip from (3)
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CC-CO/fep01/
H A Din.fep01.lmp10 special_bonds lj/coul 0.0 0.0 0.5
16 pair_style hybrid lj/cut/coul/long 10.0 10.0 &
17 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
90 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
91 pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
92 pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
93 pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda &
112 pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
113 pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
114 pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
[all …]
H A Dlog.fep0113 special_bonds lj/coul 0.0 0.0 0.5
35 special bond factors coul: 0 0 0.5
45 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
131 (1) pair lj/cut/coul/long, perpetual, skip from (3)
136 (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
426 lj/cut/coul/long/soft lambda 2-3 7-8
427 lj/cut/coul/long/soft lambda 3-3 4-4
428 lj/cut/coul/long/soft lambda 4-4 6-6
429 lj/cut/coul/long/soft lambda 5-6 7-8
443 (1) pair lj/cut/coul/long, perpetual, skip from (3)
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/doc/src/
H A Dpair_cs.rst1 .. index:: pair_style born/coul/dsf/cs
2 .. index:: pair_style born/coul/long/cs
4 .. index:: pair_style born/coul/wolf/cs
7 .. index:: pair_style coul/long/cs
9 .. index:: pair_style coul/wolf/cs
13 pair_style born/coul/dsf/cs command
29 pair_style coul/long/cs command
34 pair_style coul/wolf/cs command
50 …coul/dsf/cs* or *born/coul/long/cs* or *born/coul/wolf/cs* or *buck/coul/long/cs* or *coul/long/cs…
69 *coul/long* args = cutoff
[all …]
H A Dpair_lj_cut_coul.rst1 .. index:: pair_style lj/cut/coul/cut
28 Accelerator Variants: *lj/cut/coul/cut/gpu*, *lj/cut/coul/cut/kk*, *lj/cut/coul/cut/omp*
33 Accelerator Variants: *lj/cut/coul/debye/gpu*, *lj/cut/coul/debye/kk*, *lj/cut/coul/debye/omp*
38 Accelerator Variants: *lj/cut/coul/dsf/gpu*, *lj/cut/coul/dsf/kk*, *lj/cut/coul/dsf/omp*
43 …lerator Variants: *lj/cut/coul/long/gpu*, *lj/cut/coul/long/kk*, *lj/cut/coul/long/intel*, *lj/cut…
48 Accelerator Variants: *lj/cut/coul/msm/gpu*, *lj/cut/coul/msm/omp*
62 * style = *lj/cut/coul/cut* or *lj/cut/coul/debye* or *lj/cut/coul/dsf* or *lj/cut/coul/long* *lj/c…
182 Styles *lj/cut/coul/long* and *lj/cut/coul/msm* compute the same
239 For *lj/cut/coul/long* and *lj/cut/coul/msm* only the LJ cutoff can be
291 The *lj/cut/coul/long* and *lj/cut/coul/msm* styles are part of the KSPACE package.
[all …]
H A Dpair_coul.rst1 .. index:: pair_style coul/cut
2 .. index:: pair_style coul/cut/gpu
34 Accelerator Variants: *coul/cut/gpu*, *coul/cut/kk*, *coul/cut/omp*
39 Accelerator Variants: *coul/debye/gpu*, *coul/debye/kk*, *coul/debye/omp*
44 Accelerator Variants: *coul/dsf/gpu*, *coul/dsf/kk*, *coul/dsf/omp*
57 Accelerator Variants: *coul/long/omp*, *coul/long/kk*, *coul/long/gpu*
70 Accelerator Variants: *coul/wolf/kk*, *coul/wolf/omp*
281 Styles *coul/long* and *coul/msm* compute the same Coulombic
335 For *coul/cut* and *coul/debye* the cutoff coefficient is optional.
339 For *coul/cut/global*, *coul/long* and *coul/msm* no cutoff can be
[all …]
H A DCommands_pair.rst49 * :doc:`born/coul/dsf <pair_born>`
50 * :doc:`born/coul/dsf/cs <pair_cs>`
61 * :doc:`buck/coul/long/cs <pair_cs>`
71 * :doc:`coul/cut (gko) <pair_coul>`
77 * :doc:`coul/dsf (gko) <pair_coul>`
78 * :doc:`coul/exclude <pair_coul>`
80 * :doc:`coul/long/cs (g) <pair_cs>`
83 * :doc:`coul/msm (o) <pair_coul>`
87 * :doc:`coul/streitz <pair_coul>`
88 * :doc:`coul/tt <pair_coul_tt>`
[all …]
H A Dpair_dielectric.rst1 .. index:: pair_style coul/cut/dielectric
2 .. index:: pair_style coul/long/dielectric
3 .. index:: pair_style lj/cut/coul/cut/dielectric
6 .. index:: pair_style lj/cut/coul/long/dielectric
8 .. index:: pair_style lj/cut/coul/msm/dielectric
11 pair_style coul/cut/dielectric command
14 pair_style coul/long/dielectric command
17 pair_style lj/cut/coul/cut/dielectric command
43 * style = *lj/cut/coul/cut/dielectric* or *lj/cut/coul/long/dielectric* or *lj/cut/coul/msm/dielect…
51 pair_style coul/cut/dielectric 10.0
[all …]
H A Dpair_buck.rst6 .. index:: pair_style buck/coul/cut
24 pair_style buck/coul/cut command
27 Accelerator Variants: *buck/coul/cut/gpu*, *buck/coul/cut/intel*, *buck/coul/cut/kk*, *buck/coul/cu…
29 pair_style buck/coul/long command
32 Accelerator Variants: *buck/coul/long/gpu*, *buck/coul/long/intel*, *buck/coul/long/kk*, *buck/coul…
34 pair_style buck/coul/msm command
46 * style = *buck* or *buck/coul/cut* or *buck/coul/long* or *buck/coul/msm*
101 The styles with *coul/cut* or *coul/long* or *coul/msm* add a
103 For *buck/coul/long* and *buc/coul/msm*, an additional damping factor
111 *born/coul/long* and *born/coul/msm* styles, it is used for both the
[all …]
H A Dpair_born.rst4 .. index:: pair_style born/coul/long
7 .. index:: pair_style born/coul/msm
19 pair_style born/coul/long command
22 Accelerator Variants: *born/coul/long/gpu*, *born/coul/long/omp*
24 pair_style born/coul/msm command
32 Accelerator Variants: *born/coul/wolf/gpu*, *born/coul/wolf/omp*
34 pair_style born/coul/dsf command
44 * style = *born* or *born/coul/long* or *born/coul/msm* or *born/coul/wolf*
109 The styles with *coul/long* or *coul/msm* add a Coulombic term as
150 For *born/coul/long*, *born/coul/wolf* and *born/coul/dsf* no
[all …]
H A Dpair_charmm.rst1 .. index:: pair_style lj/charmm/coul/charmm
2 .. index:: pair_style lj/charmm/coul/charmm/gpu
23 …elerator Variants: *lj/charmm/coul/charmm/gpu*, *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/cha…
28 Accelerator Variants: *lj/charmm/coul/charmm/implicit/kk*, *lj/charmm/coul/charmm/implicit/omp*
33 …ariants: *lj/charmm/coul/long/gpu*, *lj/charmm/coul/long/intel*, *lj/charmm/coul/long/kk*, *lj/cha…
35 pair_style lj/charmm/coul/msm command
53 …coul/charmm* or *lj/charmm/coul/charmm/implicit* or *lj/charmm/coul/long* or *lj/charmm/coul/msm* …
193 Styles *lj/charmm/coul/long* and *lj/charmm/coul/msm* compute the same
247 The *lj/charmm/coul/long* and *lj/charmmfsw/coul/long* styles support
262 The *lj/charmm/coul/long* and *lj/charmmfsw/coul/long* pair styles
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/C7inEthanol/fep01/
H A Din.insertion7 pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
13 special_bonds lj/coul 0 0 1
17 pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 0.0
18 pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 0.0
19 pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 0.0
20 pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 0.0
21 pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 0.0
23 pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 0.0
24 pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 0.0
32 pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 0.0
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/C7inEthanol/fep10/
H A Din.deletion7 pair_style hybrid lj/class2/coul/long 9.5 lj/class2/coul/long/soft 2 0.5 0.5 9.5
13 special_bonds lj/coul 0 0 1
17 pair_coeff 1 6 lj/class2/coul/long/soft 0.054 4.01 1.0
18 pair_coeff 2 6 lj/class2/coul/long/soft 0.054 4.01 1.0
19 pair_coeff 3 6 lj/class2/coul/long/soft 0.10615754 3.80912744 1.0
20 pair_coeff 4 6 lj/class2/coul/long/soft 0.02333374 3.66909137 1.0
21 pair_coeff 5 6 lj/class2/coul/long/soft 0.00108740 3.57275476 1.0
23 pair_coeff 1 7 lj/class2/coul/long/soft 0.054 4.01 1.0
24 pair_coeff 2 7 lj/class2/coul/long/soft 0.054 4.01 1.0
32 pair_coeff 4 8 lj/class2/coul/long/soft 0.02 2.995 1.0
[all …]
/dports/games/briquolo/briquolo-0.5.7/src/MOGL/
H A DMOGL_LensFlareSoleil.cpp35 MOGL_Struct_Couleur coul; in _GenererLensFlare() local
36 coul.r=1; in _GenererLensFlare()
37 coul.g=1; in _GenererLensFlare()
38 coul.b=1; in _GenererLensFlare()
39 coul.a=1; in _GenererLensFlare()
42 _DessinerCarreTailleFixe(texture, _xPos, _yPos, _zPos, 1, 5, coul); in _GenererLensFlare()
44 coul.a=intensite; in _GenererLensFlare()
57 _DessinerCarreTailleFixe(texture, _xPos, _yPos, _zPos, 0.8f, 5, coul); in _GenererLensFlare()
60 _DessinerCarreTailleFixe(texture, _xPos, _yPos, _zPos, 0.7f, 2, coul); in _GenererLensFlare()
63 _DessinerCarreTailleFixe(texture, _xPos, _yPos, _zPos, 0.6f, 4, coul); in _GenererLensFlare()
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4-CF4/bar01/
H A Din.bar01.lmp9 special_bonds lj/coul 0.0 0.0 0.5
15 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
19 pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF
20 pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D
21 pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD-
22 pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw
23 pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow
31 pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
32 pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
64 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4-CF4/bar10/
H A Din.bar10.lmp9 special_bonds lj/coul 0.0 0.0 0.5
15 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
19 pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C
20 pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD-
21 pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D
22 pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
23 pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
31 pair_coeff 4 4 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
32 pair_coeff 4 5 lj/cut/coul/long 0.0000 1.7792 # Hw Ow
64 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4-CF4/fep01/
H A Din.fep01.lmp9 special_bonds lj/coul 0.0 0.0 0.5
15 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
19 pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C-CF C-CF
20 pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C-CF H-D
21 pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # C-CF FD-
22 pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # C-CF Hw
23 pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # C-CF Ow
62 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl &
63 pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda &
79 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/fep/CH4-CF4/fep10/
H A Din.fep10.lmp9 special_bonds lj/coul 0.0 0.0 0.5
15 pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
19 pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # CF-C CF-C
20 pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # CF-C HD-
21 pair_coeff 1 3 lj/cut/coul/long 0.0591 3.2133 # CF-C F-D
22 pair_coeff 1 4 lj/cut/coul/long 0.0000 1.8708 # CF-C Hw
23 pair_coeff 1 5 lj/cut/coul/long 0.1013 3.3286 # CF-C Ow
62 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl &
63 pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda &
79 pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethylene_glycol/
H A Din.ethylene_glycol11 special_bonds lj/coul 0.0 0.0 0.5
13 pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0 coul/tt 4 8.0
19 pair_coeff 1 1 lj/cut/coul/long 0.057289 3.500000 # CTO CTO ~
20 pair_coeff 1 2 lj/cut/coul/long 0.091945 3.304542 # CTO OHG ~
21 pair_coeff 1 3 lj/cut/coul/long 0.038625 2.958040 # CTO H1O ~
22 pair_coeff 1 4 lj/cut/coul/long 0.000000 0.000000 # CTO HOG ~
29 pair_coeff * 5* lj/cut/coul/long 0.000000 0.000000
40 pair_coeff 2 4 coul/tt 4.5 1.0
41 pair_coeff 4 6 coul/tt 4.5 1.0
42 pair_coeff 1 4 coul/tt 4.5 1.0
[all …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/drude/ethanol/
H A Din.ethanol.lang8 special_bonds lj/coul 0.0 0.0 0.5
10 pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
16 pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
17 pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
18 pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
19 pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
20 pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
22 pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
25 pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
26 pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
[all …]
H A Din.ethanol.tgnh8 special_bonds lj/coul 0.0 0.0 0.5
10 pair_style hybrid/overlay lj/cut/coul/long 8.0 8.0 thole 2.600 8.0
16 pair_coeff 1 1 lj/cut/coul/long 0.065997 3.500000 # C3H C3H
17 pair_coeff 1 2 lj/cut/coul/long 0.065997 3.500000 # C3H CTO
18 pair_coeff 1 3 lj/cut/coul/long 0.044496 2.958040 # C3H H
19 pair_coeff 1 4 lj/cut/coul/long 0.105921 3.304542 # C3H OH
20 pair_coeff 1 5 lj/cut/coul/long 0.000000 0.000000 # C3H HO
22 pair_coeff 2 3 lj/cut/coul/long 0.044496 2.958040 # CTO H
25 pair_coeff 3 3 lj/cut/coul/long 0.029999 2.500000 # H H
26 pair_coeff 3 4 lj/cut/coul/long 0.071413 2.792848 # H OH
[all …]

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